Benzenemethanol, dimethyl- C9H12O structure

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 225.9±8.0 °C at 760 mmHg
Flash Point 101.7±8.9 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 135.8±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 225.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 101.7±8.9 °C
Index of Refraction: 1.536
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.55
ACD/KOC (pH 5.5): 292.31
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.55
ACD/KOC (pH 7.4): 292.31
Polar Surface Area: 20 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 135.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00443 (Modified Grain method)
 Subcooled liquid VP: 0.00484 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3939
 log Kow used: 2.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3622 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.65E-007 atm-m3/mole
 Group Method: 5.35E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.17 (KowWin est)
 Log Kaw used: -4.965 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.135
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9508
 Biowin2 (Non-Linear Model) : 0.9660
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9085 (weeks )
 Biowin4 (Primary Survey Model) : 3.6436 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5200
 Biowin6 (MITI Non-Linear Model): 0.6102
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0683
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.645 Pa (0.00484 mm Hg)
 Log Koa (Koawin est ): 7.135
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.65E-006 
 Octanol/air (Koa) model: 3.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000168 
 Mackay model : 0.000372 
 Octanol/air (Koa) model: 0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.1863 E-12 cm3/molecule-sec
 Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.690 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.81
 Log Koc: 1.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.321 (BCF = 2.094)
 log Kow used: 2.17 (estimated)

 Volatilization from Water:
 Henry LC: 5.35E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.277E+004 hours (532.2 days)
 Half-Life from Model Lake : 1.394E+005 hours (5810 days)

 Removal In Wastewater Treatment:
 Total removal: 2.44 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.34 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.551 13.4 1000 
 Water 24.9 360 1000 
 Soil 74.4 720 1000 
 Sediment 0.108 3.24e+003 0 
 Persistence Time: 560 hr




 

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